# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2006

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'En-Qing Gao'
_publ_contact_author_address     
;
Shanghai Key Laboratory of Green Chemistry and Chemical Processes,
Department of Chemistry,
East China Normal University,
Shanghai 200062, P. R. China
;
_publ_contact_author_email       eqgao@chem.ecnu.edu.cn
_publ_contact_author_fax         +86-21-62233424
_publ_contact_author_Phone       +86-21-62233404

_publ_section_title              
;
Unprecedented 3D entanglement of 1D zigzag coordination polymers leading
to a robust microporous framework with guest selectivity
;
loop_
_publ_author_name
'En-Qing Gao'
'Ai-Ling Cheng'
'Ming-Yuan He'
'Yongwen Jiang'
'Na Liu'
;
Chun-Hua Yan
;
'Yan-Feng Yue'

## Crystallographic Data of Complex 1

data_1
_database_code_depnum_ccdc_archive 'CCDC 620559'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H24 N2 O5 S Zn '
_chemical_formula_sum            'C30 H24 N2 O5 S Zn'
_chemical_formula_weight         589.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P4/ncc

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, -z+1/2'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'y, -x+1/2, z'
'-y+1/2, x, z'
'-y, -x, -z+1/2'
'-x, -y, -z'
'-x-1/2, y, z-1/2'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'-y, x-1/2, -z'
'y-1/2, -x, -z'
'y, x, z-1/2'

_cell_length_a                   16.0428(8)
_cell_length_b                   16.0428(8)
_cell_length_c                   20.4985(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5275.7(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    27143
_cell_measurement_theta_min      3.395
_cell_measurement_theta_max      25.028

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2432
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 0.76
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            57361
_diffrn_reflns_av_R_equivalents  0.1077
_diffrn_reflns_av_sigmaI/netI    0.0917
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.59
_diffrn_reflns_theta_max         25.02
_reflns_number_total             2323
_reflns_number_gt                1055
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0729P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2323
_refine_ls_number_parameters     189
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1515
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1482
_refine_ls_wR_factor_gt          0.1182
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.962
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.56053(3) 0.06053(3) 0.2500 0.0524(3) Uani 1 2 d S . .
N1 N 0.4533(2) 0.0276(3) 0.19935(18) 0.0530(10) Uani 1 1 d . . .
O1 O 0.5257(2) 0.1648(2) 0.28914(16) 0.0653(10) Uani 1 1 d . . .
O2 O 0.6195(2) 0.1276(2) 0.36162(17) 0.0761(11) Uani 1 1 d . . .
O3 O 0.2500 0.2500 0.0793(5) 0.212(7) Uani 1 4 d S . .
O4 O 0.2500 0.2500 0.3328(5) 0.196(6) Uani 1 4 d S . .
C1 C 0.5655(3) 0.1756(3) 0.3423(2) 0.0535(13) Uani 1 1 d . . .
C2 C 0.5439(3) 0.2517(3) 0.3808(2) 0.0551(13) Uani 1 1 d . . .
C3 C 0.4810(4) 0.3025(4) 0.3599(2) 0.0727(16) Uani 1 1 d . . .
H3A H 0.4517 0.2884 0.3224 0.087 Uiso 1 1 calc R . .
C4 C 0.5873(4) 0.2742(4) 0.4366(3) 0.0850(18) Uani 1 1 d . . .
H4A H 0.6307 0.2407 0.4513 0.102 Uiso 1 1 calc R . .
C5 C 0.4596(4) 0.3749(4) 0.3932(3) 0.0871(19) Uani 1 1 d . . .
H5A H 0.4154 0.4071 0.3784 0.105 Uiso 1 1 calc R . .
C6 C 0.5666(4) 0.3476(4) 0.4714(3) 0.0903(19) Uani 1 1 d . . .
H6A H 0.5952 0.3609 0.5095 0.108 Uiso 1 1 calc R . .
C7 C 0.5037(4) 0.3999(4) 0.4489(3) 0.0821(19) Uani 1 1 d . . .
C8 C 0.4813(5) 0.4812(5) 0.4791(3) 0.111(2) Uani 1 1 d . . .
H8A H 0.4326 0.5061 0.4640 0.133 Uiso 1 1 calc R . .
C9 C 0.4162(4) 0.0653(3) 0.1495(3) 0.0694(15) Uani 1 1 d . . .
H9A H 0.4408 0.1127 0.1319 0.083 Uiso 1 1 calc R . .
C10 C 0.3418(4) 0.0365(4) 0.1224(3) 0.0812(17) Uani 1 1 d . . .
H10A H 0.3167 0.0652 0.0882 0.097 Uiso 1 1 calc R . .
C11 C 0.3065(3) -0.0341(4) 0.1464(3) 0.0729(15) Uani 1 1 d . . .
H11A H 0.2576 -0.0545 0.1281 0.088 Uiso 1 1 calc R . .
C12 C 0.3432(3) -0.0757(3) 0.1979(2) 0.0514(12) Uani 1 1 d . . .
C13 C 0.4168(3) -0.0425(3) 0.2232(2) 0.0497(13) Uani 1 1 d . . .
C14 C 0.3106(3) -0.1506(3) 0.2251(2) 0.0587(14) Uani 1 1 d . . .
H14A H 0.2618 -0.1731 0.2082 0.070 Uiso 1 1 calc R . .
C15 C 0.255(4) 0.1710(10) -0.0245(6) 0.194(10) Uani 0.50 1 d P . .
C16 C 0.3178(15) 0.207(2) 0.2278(7) 0.166(8) Uani 0.50 1 d P . .
S1 S 0.2500 0.2500 0.0145(3) 0.280(5) Uani 1 4 d S . .
S2 S 0.2500 0.2500 0.2667(3) 0.313(6) Uani 1 4 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0456(4) 0.0456(4) 0.0658(5) -0.0108(3) 0.0108(3) -0.0069(4)
N1 0.050(3) 0.046(3) 0.063(2) -0.002(2) 0.006(2) -0.006(2)
O1 0.076(3) 0.055(2) 0.065(2) -0.0162(18) 0.008(2) -0.004(2)
O2 0.072(3) 0.066(3) 0.091(2) -0.010(2) 0.009(2) 0.013(2)
O3 0.285(11) 0.285(11) 0.066(6) 0.000 0.000 0.000
O4 0.252(10) 0.252(10) 0.083(7) 0.000 0.000 0.000
C1 0.058(4) 0.043(3) 0.059(3) 0.002(3) 0.019(3) -0.005(3)
C2 0.066(4) 0.046(3) 0.053(3) -0.006(3) 0.008(3) 0.005(3)
C3 0.088(5) 0.067(4) 0.062(3) -0.014(3) 0.010(3) 0.006(4)
C4 0.094(5) 0.068(4) 0.093(4) -0.007(3) -0.004(4) 0.011(4)
C5 0.105(5) 0.070(5) 0.086(4) -0.004(4) 0.022(4) 0.009(4)
C6 0.116(6) 0.082(5) 0.073(4) -0.026(4) -0.006(4) 0.003(4)
C7 0.109(6) 0.048(4) 0.089(4) -0.016(3) 0.023(4) 0.016(4)
C8 0.136(7) 0.108(6) 0.089(5) -0.029(4) 0.025(5) -0.015(5)
C9 0.070(4) 0.058(4) 0.080(4) 0.010(3) 0.009(3) -0.009(3)
C10 0.071(5) 0.077(5) 0.096(4) 0.022(4) -0.018(4) -0.002(4)
C11 0.053(4) 0.065(4) 0.101(4) -0.002(4) -0.012(3) -0.004(3)
C12 0.041(3) 0.046(3) 0.068(3) -0.004(3) -0.002(2) -0.003(3)
C13 0.046(3) 0.045(3) 0.058(3) -0.007(2) 0.010(2) -0.004(2)
C14 0.044(3) 0.052(3) 0.080(4) -0.009(2) 0.002(2) -0.010(3)
C15 0.42(3) 0.102(13) 0.059(7) 0.021(8) -0.03(2) -0.01(3)
C16 0.15(2) 0.26(2) 0.090(9) -0.002(15) -0.016(11) 0.092(15)
S1 0.369(9) 0.369(9) 0.101(5) 0.000 0.000 0.000
S2 0.427(10) 0.427(10) 0.083(5) 0.000 0.000 0.000

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.937(3) . ?
Zn1 O1 1.937(3) 5_545 ?
Zn1 N1 2.078(4) . ?
Zn1 N1 2.078(4) 5_545 ?
N1 C9 1.328(6) . ?
N1 C13 1.358(5) . ?
O1 C1 1.275(6) . ?
O2 C1 1.224(5) . ?
O3 S1 1.328(10) . ?
O4 S2 1.353(10) . ?
C1 C2 1.494(6) . ?
C2 C3 1.366(6) . ?
C2 C4 1.387(7) . ?
C3 C5 1.390(7) . ?
C4 C6 1.417(7) . ?
C5 C7 1.401(8) . ?
C6 C7 1.391(8) . ?
C7 C8 1.488(8) . ?
C8 C8 1.207(11) 9_666 ?
C9 C10 1.395(7) . ?
C10 C11 1.358(7) . ?
C11 C12 1.381(6) . ?
C12 C13 1.395(6) . ?
C12 C14 1.423(6) . ?
C13 C13 1.434(10) 5_545 ?
C14 C14 1.349(8) 5_545 ?
C15 S1 1.502(15) . ?
C15 C15 1.80(2) 7 ?
C15 C15 1.80(2) 6 ?
C16 S2 1.513(14) . ?
C16 C16 1.82(2) 6 ?
C16 C16 1.82(2) 7 ?
S1 C15 1.502(15) 6 ?
S1 C15 1.502(15) 7 ?
S1 C15 1.502(15) 3 ?
S2 C16 1.513(14) 6 ?
S2 C16 1.513(14) 7 ?
S2 C16 1.513(14) 3 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 132.0(2) . 5_545 ?
O1 Zn1 N1 100.83(15) . . ?
O1 Zn1 N1 115.77(14) 5_545 . ?
O1 Zn1 N1 115.77(14) . 5_545 ?
O1 Zn1 N1 100.83(15) 5_545 5_545 ?
N1 Zn1 N1 80.1(2) . 5_545 ?
C9 N1 C13 117.5(4) . . ?
C9 N1 Zn1 129.8(4) . . ?
C13 N1 Zn1 112.7(3) . . ?
C1 O1 Zn1 109.1(3) . . ?
O2 C1 O1 123.0(5) . . ?
O2 C1 C2 120.5(5) . . ?
O1 C1 C2 116.5(5) . . ?
C3 C2 C4 118.3(5) . . ?
C3 C2 C1 119.6(5) . . ?
C4 C2 C1 122.1(5) . . ?
C2 C3 C5 121.8(5) . . ?
C2 C4 C6 121.0(6) . . ?
C3 C5 C7 121.0(6) . . ?
C7 C6 C4 120.3(5) . . ?
C6 C7 C5 117.6(5) . . ?
C6 C7 C8 124.4(6) . . ?
C5 C7 C8 117.9(6) . . ?
C8 C8 C7 127.8(11) 9_666 . ?
N1 C9 C10 122.6(5) . . ?
C11 C10 C9 119.2(5) . . ?
C10 C11 C12 120.2(5) . . ?
C11 C12 C13 117.4(5) . . ?
C11 C12 C14 123.4(5) . . ?
C13 C12 C14 119.2(4) . . ?
N1 C13 C12 123.1(4) . . ?
N1 C13 C13 117.2(3) . 5_545 ?
C12 C13 C13 119.7(3) . 5_545 ?
C14 C14 C12 121.0(3) 5_545 . ?
S1 C15 C15 53.2(2) . 7 ?
S1 C15 C15 53.2(2) . 6 ?
C15 C15 C15 90.000(5) 7 6 ?
S2 C16 C16 53.1(2) . 6 ?
S2 C16 C16 53.1(2) . 7 ?
C16 C16 C16 90.000(1) 6 7 ?
O3 S1 C15 122.2(5) . 6 ?
O3 S1 C15 122.2(5) . . ?
C15 S1 C15 73.5(5) 6 . ?
O3 S1 C15 122.2(5) . 7 ?
C15 S1 C15 115.6(10) 6 7 ?
C15 S1 C15 73.5(5) . 7 ?
O3 S1 C15 122.2(5) . 3 ?
C15 S1 C15 73.5(5) 6 3 ?
C15 S1 C15 115.6(10) . 3 ?
C15 S1 C15 73.5(5) 7 3 ?
O4 S2 C16 121.8(5) . 6 ?
O4 S2 C16 121.8(5) . . ?
C16 S2 C16 73.9(5) 6 . ?
O4 S2 C16 121.8(5) . 7 ?
C16 S2 C16 116.3(10) 6 7 ?
C16 S2 C16 73.9(5) . 7 ?
O4 S2 C16 121.8(5) . 3 ?
C16 S2 C16 73.9(5) 6 3 ?
C16 S2 C16 116.3(10) . 3 ?
C16 S2 C16 73.9(5) 7 3 ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.057